Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si (English)
- New search for: Chai, J. D.
- New search for: Ligneres, V. L.
- New search for: Ho, G.
- New search for: Carter, E. A.
- New search for: Weeks, J. D.
- New search for: Chai, J. D.
- New search for: Ligneres, V. L.
- New search for: Ho, G.
- New search for: Carter, E. A.
- New search for: Weeks, J. D.
In:
CHEMICAL PHYSICS LETTERS
;
473
, 4-6
;
263-267
;
2009
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ISSN:
- Article (Journal) / Print
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Title:Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si
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Contributors:Chai, J. D. ( author ) / Ligneres, V. L. ( author ) / Ho, G. ( author ) / Carter, E. A. ( author ) / Weeks, J. D. ( author )
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Published in:CHEMICAL PHYSICS LETTERS ; 473, 4-6 ; 263-267
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Publisher:
- New search for: Elsevier Science B.V., Amsterdam.
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Publication date:2009-01-01
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Size:5 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 530 / 540
- Further information on Dewey Decimal Classification
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Classification:
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Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 473, Issue 4-6
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 213
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Electron attachment to oligonucleotide dimers in water: Microsolvation-assisted base-stacking formsGu, Jiande / Xie, Yaoming / Schaefer, Henry F. III et al. | 2009
- 220
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Low frequency backbone vibrations in microhydrated tryptamineFeng, Ke / Kleinermanns, Karl et al. | 2009
- 223
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Rotational states of dipole-bound anions of hydrogen cyanideArd, S. / Garrett, W.R. / Compton, R.N. / Adamowicz, L. / Stepanian, S.G. et al. | 2009
- 227
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FTIR investigation of the reaction between pyridine and iodine in a polyethylene host. Formation of N-iodopyridinium polyiodideKarlsen, Eva M. / Spanget-Larsen, Jens et al. | 2009
- 233
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Atmospheric chemistry of cis-CF3CHCHF: Kinetics of reactions with OH radicals and O3 and products of OH radical initiated oxidationNilsson, E.J.K. / Nielsen, O.J. / Johnson, M.S. / Hurley, M.D. / Wallington, T.J. et al. | 2009
- 238
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Theoretical and matrix isolation FTIR studies of 3-amino-1,2,4-triazole and its isomersPagacz-Kostrzewa, Magdalena / Bronisz, Robert / Wierzejewska, Maria et al. | 2009
- 247
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Hexafluoroacetylacetone: A ‘rigid’ molecule with an enolic Cs shapeEvangelisti, Luca / Tang, Shouyuan / Velino, Biagio / Giuliano, Barbara M. / Melandri, Sonia / Caminati, Walther et al. | 2009
- 251
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Atmospheric chemistry of CF3CF2H and CF3CF2CF2CF2H: Kinetics and products of gas-phase reactions with Cl atoms and OH radicals, infrared spectra, and formation of perfluorocarboxylic acidsYoung, Cora J. / Hurley, Michael D. / Wallington, Timothy J. / Mabury, Scott A. et al. | 2009
- 257
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The covalently bound HCN dimer ions HCN−NCH+ and HCN−C(N)H+ are stable species in the gas-phase, but the neutral counterparts are notJobst, Karl J. / Hanifa, M. Ruzni / Ruttink, Paul J.A. / Terlouw, Johan K. et al. | 2009
- 263
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Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and SiChai, Jeng-Da / Lignères, Vincent L. / Ho, Gregory / Carter, Emily A. / Weeks, John D. et al. | 2009
- 268
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Characterization of the nitric acid–water complex in the infrared and near-infrared region at ambient temperatures in carbon tetrachlorideMaroń, Marta K. / Shultz, Mary Jane / Vaida, Veronica et al. | 2009
- 274
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High temperature cuprate-like superconductivityPhillips, J.C. et al. | 2009
- 279
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The intermolecular stretching vibration mode in water isotopes investigated with broadband terahertz time-domain spectroscopyYada, Hiroyuki / Nagai, Masaya / Tanaka, Koichiro et al. | 2009
- 284
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Effect of cluster formation of solvent molecules on the preferential solvatation of anthracene in binary alcoholic solutionsKunsági-Máté, Sándor / Iwata, Koichi et al. | 2009
- 288
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The sensitivity of the energy band gap to changes in the dimensions of the CdSe quantum rods at room temperature: STM and theoretical studiesTalaat, H. / Abdallah, T. / Mohamed, M.B. / Negm, S. / El-Sayed, Mostafa A. et al. | 2008
- 293
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Photoluminescent behavior of SrZrO3/SrTiO3 multilayer thin filmsMoreira, M.L. / Andrés, J. / Longo, V.M. / Li, M.S. / Varela, J.A. / Longo, E. et al. | 2009
- 299
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Synthesis of narrow diameter distribution carbon nanotubes on ZnO supported catalystsLupu, Dan / Biris, Alexandru R. / Watanabe, Fumiya / Li, Zhongrui / Dervishi, Enkeleda / Saini, Viney / Xu, Yang / Biris, Alexandru S. / Baibarac, Mihaela / Baltog, Ioan et al. | 2009
- 305
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Helical and linear [K(As11)]2− chains: Role of solvent on the conformation of chains formed by Zintl anionsReber, Arthur C. / Ugrinov, Angel / Sen, Ayusman / Qian, Meichun / Khanna, Shiv N. et al. | 2009
- 312
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Sixfold interpenetrated diamondoid network of Cu(I): Synthesis, structure, selective anion exchange and luminescence propertiesVyasamudri, Sameer Y. / Maji, Tapas Kumar et al. | 2009
- 317
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Polymer-encapsulated silver nanoparticle monomer and dimer for surface-enhanced Raman scatteringDu, C.L. / Yang, M.X. / You, Y.M. / Chen, T. / Chen, H.Y. / Shen, Z.X. et al. | 2009
- 321
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Layer growth and desorption kinetics of a discoid molecular acceptor on Au(111)Frank, Paul / Koch, Norbert / Koini, Markus / Rieger, Ralph / Müllen, Klaus / Resel, Roland / Winkler, Adolf et al. | 2009
- 326
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Verifying trivial parallelization of multicanonical molecular dynamics for conformational sampling of a polypeptide in explicit waterHigo, Junichi / Kamiya, Narutoshi / Sugihara, Takanori / Yonezawa, Yasushige / Nakamura, Haruki et al. | 2009
- 330
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Three-pulse photon echo peak shift spectroscopy as a probe of flexibility and conformational heterogeneity in protein foldingGibson, Emily A. / Shen, Zhaochuan / Jimenez, Ralph et al. | 2009
- 336
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Phase behavior study of paclitaxel loaded amphiphilic copolymer in two solvents by dissipative particle dynamics simulationsGuo, Xin Dong / Tan, Jeremy Pang Kern / Zhang, Li Juan / Khan, Majad / Liu, Shao Qiong / Yang, Yi Yan / Qian, Yu et al. | 2009
- 343
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Cycloaddition reactions of ICNOPasinszki, Tibor / Krebsz, Melinda / Hajgató, Balázs et al. | 2009
- 348
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Chiral discrimination in the hydrogen-atom transfer between tyrosine and benzophenone in rigid peptidesLewandowska, Anna / Hug, Gordon L. / Hörner, Gerald / Carmichael, Ian / Kazmierczak, Franciszek / Marciniak, Bronislaw et al. | 2009
- 354
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Could geometry considerations help take into account solute–solvent hydrogen bonding in continuum solvation models?Mammino, Liliana et al. | 2009
- 358
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A novel platform for highly surface-sensitive fluorescent measurements applying simultaneous total internal reflection excitation and super critical angle detectionVälimäki, Hannu / Tappura, Kirsi et al. | 2009
- 363
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Robustness of ‘cut and splice’ genetic algorithms in the structural optimization of atomic clustersFroltsov, Vladimir A. / Reuter, Karsten et al. | 2009
- 367
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Author Index| 2009
- IFC
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Editorial Board| 2009
- iii
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Contents| 2009